Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

Abstract

The nonlocal van der Waals density functional VV10 (Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103) is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database in order to assess its global accuracy. Five GGA and hybrid functionals in unmodified form are augmented by the nonlocal (NL) part of the VV10 functional (one parameter adjusted). The addition of the NL dispersion energy definitely improves the results of all tested functionals. On the basis of little empiricism and basic physical insight, DFT-NL can be recommended as a fully electronic, robust electronic structure method